Thesis
A structural examination and collision cross section database for over 450 metabolites and xenobiotics using drift tube ion mobility spectrometry
Washington State University
Master of Science (MS), Washington State University
2017
Handle:
https://hdl.handle.net/2376/102526
Abstract
The confident identification of metabolites and xenobiotics in biological and environmental studies is an analytical challenge due to their immense dynamic range, chemical and structural diversity. Ion mobility spectrometry (IMS) shows promise for small molecule analysis due to its ability to separate isomeric species and can be easily coupled with front end separation and mass spectrometry for multidimensional characterizations. However, to date IMS metabolomic and exposomic studies have been limited by an inadequate number of collision cross section (CCS) values for these molecules, causing features to be detected but not identified. In this work, we utilized drift tube IMS (DTIMS) to directly measure CCS values for over 450 small molecules including primary metabolites, secondary metabolites and xenobiotics. All measurements were performed in triplicate in both positive and negative polarities with nitrogen gas and at seven different electric fields, so that random standard deviations (RSD) could be assessed for each molecule and structural differences could be studied. The primary metabolites analyzed to date have come from key metabolism pathways such as glycolysis, pentose phosphate pathway and the TCA cycle, while the secondary metabolites consisted of classes such as alkaloids, terpenoids and phenols, and the xenobiotics represented a range of molecules from antibiotics to polycyclic aromatic hydrocarbons. Different CCS trends were observed for some of the diverse classes of small molecules, allowing insight into their separations. The CCS database and structural information are freely available for download at http://panomics.pnnl.gov/metabolites/ with more molecules being added monthly.
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Details
- Title
- A structural examination and collision cross section database for over 450 metabolites and xenobiotics using drift tube ion mobility spectrometry
- Creators
- Noor Alaa Aly
- Contributors
- Allan S. Felsot (Degree Supervisor)
- Awarding Institution
- Washington State University
- Academic Unit
- Environment, School of the (CAHNRS)
- Theses and Dissertations
- Master of Science (MS), Washington State University
- Publisher
- Washington State University; [Pullman, Washington] :
- Identifiers
- 99900525161901842
- Language
- English
- Resource Type
- Thesis